CVS commit: wip/ghemical

["Kamel Derouiche" <jihbed%users.sourceforge.net@localhost>]

Module name:    wip
Committed by:   jihbed
Date:           Sun Jun  6 16:03:16 UTC 2010

Import into wip/ghemical

Log Message:
Import ghemical-2.99.2 as wip/ghemical.

Ghemical is a computational chemistry software package written in C++. It has a 
graphical user interface and it supports both quantum- mechanics 
(semi-empirical) models and molecular mechanics models. Geometry optimization, 
molecular dynamics and a large set of visualization tools using OpenGL are 
currently available.

Ghemical relies on external code to provide the quantum-mechanical 
calculations. Semi-empirical methods MNDO, MINDO/3, AM1 and PM3 come from the 
MOPAC7 package (Public Domain), and are included in the package. The MPQC 
package is used to provide ab initio methods: the methods based on Hartree-Fock 
theory are currently supported with basis sets ranging from STO-3G to 6-31G**. 

Status:

Vendor Tag:     JIHBED
Release Tags:   JIHBED_20100606
                
N wip/ghemical/distinfo
N wip/ghemical/Makefile
N wip/ghemical/PLIST
N wip/ghemical/DESCR

No conflicts created by this import


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